Abstract

The diffusion of methane in silicalite was simulated by molecular dynamics using a simplified model but very long (0.2 ns)
trajectories. The calculated diffusion coefficient, 6.58 x 10-9 m2 s-1, resulted in good agreement with experiment [(6.5 x 1.0) x 10-9 m2 s-1, and some details of the diffusive motion were evidenced. Structural changes induced by the sorbate
and experimentally detected were also found in the simulated silicalite.